methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

C15H18ClFN3O4+ — CID 8562614

IUPACmethyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C15H17ClFN3O4/c1-24-14(22)7-12-15(23)18-4-5-20(12)8-13(21)19-11-6-9(16)2-3-10(11)17/h2-3,6,12H,4-5,7-8H2,1H3,(H,18,23)(H,19,21)/p+1/t12-/m1/s1
InChIKeyHFILGUANKIIJAA-GFCCVEGCSA-O
MW358.78 g/mol
LogP-0.64
Rot. Bonds5

About methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (PubChem CID 8562614) has the molecular formula C15H18ClFN3O4+ and a molecular weight of 358.78 g/mol. Its IUPAC name is methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
PubChem CID8562614
Molecular FormulaC15H18ClFN3O4+
Molecular Weight358.78 g/mol
Exact Mass358.10
IUPAC Namemethyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C15H17ClFN3O4/c1-24-14(22)7-12-15(23)18-4-5-20(12)8-13(21)19-11-6-9(16)2-3-10(11)17/h2-3,6,12H,4-5,7-8H2,1H3,(H,18,23)(H,19,21)/p+1/t12-/m1/s1
InChIKeyHFILGUANKIIJAA-GFCCVEGCSA-O
XLogP-0.64
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561546
methyl 2-[(2S)-3-oxo-1-[2-oxo-2-(2-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
CID 8562050
methyl 2-[(2R)-1-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560867
methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560547
methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560915
methyl 2-[(2S)-1-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560905
methyl 2-[(2S)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561617
methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250941
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587427
methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
N-(5-chloro-2-fluorophenyl)-2-hydroxyacetamide
CID 16769009
N-(5-chloro-2-fluorophenyl)-4-(4-fluorophenoxy)butanamide
CID 46535270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (CID 8562614) is methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is COC(=O)C[C@@H]1C(=O)NCC[NH+]1CC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The InChIKey is HFILGUANKIIJAA-GFCCVEGCSA-O. The full InChI is InChI=1S/C15H17ClFN3O4/c1-24-14(22)7-12-15(23)18-4-5-20(12)8-13(21)19-11-6-9(16)2-3-10(11)17/h2-3,6,12H,4-5,7-8H2,1H3,(H,18,23)(H,19,21)/p+1/t12-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate has a molecular weight of 358.78 g/mol, XLogP of -0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 8562614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).